CID 506406

3-[2-[(2r)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1h-indole-7-carbonitrile

Structural Information

Molecular Formula
C22H19N5O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC=C23)C#N)C(=O)C4=CC=CC=N4
InChI
InChI=1S/C22H19N5O3/c1-14-13-26(21(29)18-7-2-3-8-24-18)9-10-27(14)22(30)20(28)17-12-25-19-15(11-23)5-4-6-16(17)19/h2-8,12,14,25H,9-10,13H2,1H3/t14-/m1/s1
InChIKey
GWZLQGVGAJJFNO-CQSZACIVSA-N
Compound name
3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.1488 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15608 197.0
[M+Na]+ 424.13802 204.7
[M-H]- 400.14152 198.0
[M+NH4]+ 419.18262 201.9
[M+K]+ 440.11196 195.9
[M+H-H2O]+ 384.14606 178.6
[M+HCOO]- 446.14700 205.1
[M+CH3COO]- 460.16265 202.0
[M+Na-2H]- 422.12347 194.2
[M]+ 401.14825 188.8
[M]- 401.14935 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe